[
  {
    "molid": "mol16720",
    "smiles": "O=C(O)/C=C/C1CCNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])/C=C/C1CC[NH2+]CC1",
        "std_free_energy": -11.855161666870117,
        "relative_population": 0.9999952147778709
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)/C=C/C1CC[NH2+]CC1",
        "std_free_energy": -5.856489181518555,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])/C=C/C1CCNCC1",
        "std_free_energy": -2.4321889877319336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]